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PUBCHEM-ZINC03106451

 MMsINC code: MMs02994863
Type: Neutral
Formula: C11H13N2OS+
SMILES:   s1c2c([n+](c1)CC(=O)N(C)C)cccc2
InChI:   InChI=1/C11H13N2OS/c1-12(2)11(14)7-13-8-15-10-6-4-3-5-9(10)13/h3-6,8H,7H2,1-2H3/q+1

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Potential Energy
Epot(MMFF94)=46.7891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.304 g/mol  logS: -2.00619  SlogP: 1.5434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118623  Sterimol/B1: 2.27568  Sterimol/B2: 3.48034  Sterimol/B3: 4.68982
  Sterimol/B4: 5.61466  Sterimol/L: 12.3377 
 
 Surface and Volume Properties
  Accessible surface: 429.518  Positive charged surface: 293.683  Negative charged surface: 135.835  Volume: 213.625
  Hydrophobic surface: 378.834  Hydrophilic surface: 50.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.